5ARD
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![BU of 5ard by Molmil](/molmil-images/mine/5ard) | Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase | Descriptor: | 5-methyl-2-(5-methylpyridin-2-yl)pyridine, CALCIUM ION, GLYCEROL, ... | Authors: | Sharma, M, Diaz-Rodriguez, A, Offen, W.A, Palm-Espling, M.E, Pordea, A, Wormald, M.R, Mcdonough, M, Davies, G.J, Davis, B.G. | Deposit date: | 2015-09-24 | Release date: | 2016-09-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Cooperative Bio-Metallic Selectivity in a Tailored Protease Enables Creation of a C-C Cross-Coupling Heckase To be Published
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5AR4
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![BU of 5ar4 by Molmil](/molmil-images/mine/5ar4) | RIP2 Kinase Catalytic Domain (1 - 310) complex with SB-203580 | Descriptor: | 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | Deposit date: | 2015-09-24 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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5AP2
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![BU of 5ap2 by Molmil](/molmil-images/mine/5ap2) | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE TTK, ISOPROPYL 6-((4-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)PHENYL)AMINO)-2-(1-METHYL-1H-PYRAZOL-4-YL)-1H-PYRROLO[3,2-C]PYRIDINE-1-CARBOXYLATE | Authors: | Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S. | Deposit date: | 2015-09-14 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. Cancer Res., 75, 2015
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5JBN
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4DF8
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![BU of 4df8 by Molmil](/molmil-images/mine/4df8) | Crystal structure of the large fragment of DNA Polymerase I from Thermus aquaticus in a closed ternary complex with aminopentinyl-7-deaza-2-dATP | Descriptor: | 1,2-ETHANEDIOL, 5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, CHLORIDE ION, ... | Authors: | Bergen, K, Steck, A, Struett, S, Baccaro, A, Welte, W, Diederichs, K, Marx, A. | Deposit date: | 2012-01-23 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structures of KlenTaq DNA Polymerase Caught While Incorporating C5-Modified Pyrimidine and C7-Modified 7-Deazapurine Nucleoside Triphosphates. J.Am.Chem.Soc., 134, 2012
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5AMF
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![BU of 5amf by Molmil](/molmil-images/mine/5amf) | Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment Ethyl 4,5,6,7- tetrahydro-1H-indazole-5-carboxylate (SGC - Diamond I04-1 fragment screening) | Descriptor: | BROMODOMAIN-CONTAINING PROTEIN 1, ETHYL (5R)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLATE, SODIUM ION | Authors: | Pearce, N.M, Fairhead, M, Strain-Damerell, C, Talon, R, Wright, N, Ng, J.T, Bradley, A, Cox, O, Bowkett, D, Collins, P, Brandao-Neto, J, Douangamath, A, Krojer, T, Burgess-Brown, N, Brennan, P, Arrowsmith, C.H, Edwards, E, Bountra, C, von Delft, F. | Deposit date: | 2015-03-10 | Release date: | 2015-03-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structure of the Bromodomain of Human Surface Epitope Engineered Brd1A in Complex with 3D Consortium Fragment Ethyl 4,5,6,7-Tetrahydro-1H-Indazole-5-Carboxylate To be Published
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5AME
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![BU of 5ame by Molmil](/molmil-images/mine/5ame) | Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment 4-acetyl- piperazin-2-one (SGC - Diamond I04-1 fragment screening) | Descriptor: | 4-acetyl-piperazin-2-one, BROMODOMAIN-CONTAINING PROTEIN 1, SODIUM ION | Authors: | Pearce, N.M, Fairhead, M, Strain-Damerell, C, Talon, R, Wright, N, Ng, J.T, Bradley, A, Cox, O, Bowkett, D, Collins, P, Brandao-Neto, J, Douangamath, A, Krojer, T, Burgess-Brown, N, Brennan, P, Arrowsmith, C.H, Edwards, E, Bountra, C, von Delft, F. | Deposit date: | 2015-03-10 | Release date: | 2015-03-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.578 Å) | Cite: | Crystal Structure of the Bromodomain of Human Surface Epitope Engineered Brd1A in Complex with 3D Consortium Fragment 4-Acetyl-Piperazin-2-One To be Published
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5AR3
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![BU of 5ar3 by Molmil](/molmil-images/mine/5ar3) | RIP2 Kinase Catalytic Domain (1 - 310) complex with AMP-PCP | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | Deposit date: | 2015-09-23 | Release date: | 2015-10-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.23 Å) | Cite: | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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8BFK
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![BU of 8bfk by Molmil](/molmil-images/mine/8bfk) | Jumbo Phage phi-kp24 tail inner tube | Descriptor: | Putative virion structural protein | Authors: | Ouyang, R, Briegel, A. | Deposit date: | 2022-10-26 | Release date: | 2022-12-07 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | High-resolution reconstruction of a Jumbo-bacteriophage infecting capsulated bacteria using hyperbranched tail fibers. Nat Commun, 13, 2022
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8E1O
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![BU of 8e1o by Molmil](/molmil-images/mine/8e1o) | Crystal structure of hTEAD2 bound to a methoxypyridine lipid pocket binder | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide, Transcriptional enhancer factor TEF-4 | Authors: | Noland, C.L, Dey, A, Zbieg, J, Crawford, J. | Deposit date: | 2022-08-10 | Release date: | 2023-08-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Targeting the Hippo pathway in cancers via ubiquitination dependent TEAD degradation Biorxiv, 2024
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3OG4
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![BU of 3og4 by Molmil](/molmil-images/mine/3og4) | The crystal structure of human interferon lambda 1 complexed with its high affinity receptor in space group P21212 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin 28 receptor, alpha (Interferon, ... | Authors: | Miknis, Z.J, Magracheva, E, Lei, W, Zdanov, A, Kotenko, S.V, Wlodawer, A. | Deposit date: | 2010-08-16 | Release date: | 2010-10-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Crystal structure of the complex of human interferon-lambda1 with its high affinity receptor interferon-lambdaR1. J.Mol.Biol., 404, 2010
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3O80
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![BU of 3o80 by Molmil](/molmil-images/mine/3o80) | Crystal structure of monomeric KlHxk1 in crystal form IX (open state) | Descriptor: | Hexokinase, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Kuettner, E.B, Kettner, K, Keim, A, Kriegel, T.M, Strater, N. | Deposit date: | 2010-08-02 | Release date: | 2010-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Crystal Structure of Hexokinase KlHxk1 of Kluyveromyces lactis: A MOLECULAR BASIS FOR UNDERSTANDING THE CONTROL OF YEAST HEXOKINASE FUNCTIONS VIA COVALENT MODIFICATION AND OLIGOMERIZATION. J.Biol.Chem., 285, 2010
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1R3M
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![BU of 1r3m by Molmil](/molmil-images/mine/1r3m) | Crystal structure of the dimeric unswapped form of bovine seminal ribonuclease | Descriptor: | PHOSPHATE ION, Ribonuclease, seminal | Authors: | Berisio, R, Sica, F, De Lorenzo, C, Di Fiore, A, Piccoli, R, Zagari, A, Mazzarella, L. | Deposit date: | 2003-10-02 | Release date: | 2003-11-18 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the dimeric unswapped form of bovine seminal ribonuclease Febs Lett., 554, 2003
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5C3J
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![BU of 5c3j by Molmil](/molmil-images/mine/5c3j) | Crystal structure of Mitochondrial rhodoquinol-fumarate reductase from Ascaris suum with Ubiquinone-1 | Descriptor: | Cytochrome b-large subunit, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ... | Authors: | Harada, S, Shiba, T, Sato, D, Yamamoto, A, Nagahama, M, Yone, A, Inaoka, D.K, Sakamoto, K, Inoue, M, Honma, T, Kita, K. | Deposit date: | 2015-06-17 | Release date: | 2016-06-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Insights into the Molecular Design of Flutolanil Derivatives Targeted for Fumarate Respiration of Parasite Mitochondria To Be Published
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5C5N
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![BU of 5c5n by Molmil](/molmil-images/mine/5c5n) | Structure of SARS-3CL protease complex with a phenyl-beta-alanyl (R,S)-N-decalin type inhibitor | Descriptor: | (2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal, 3C-like proteinase | Authors: | Akaji, K, Teruya, K, Shimamoto, Y, Sanjho, A, Yamashita, E, Nakagawa, A. | Deposit date: | 2015-06-21 | Release date: | 2016-06-22 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Fused-ring structure of N-decalin as a novel scaffold for SARS 3CL protease inhibitors to be published
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4EQZ
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![BU of 4eqz by Molmil](/molmil-images/mine/4eqz) | Crystal structure of human DOT1L in complex with inhibitor FED2 | Descriptor: | 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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5DVN
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![BU of 5dvn by Molmil](/molmil-images/mine/5dvn) | Fc K392D/K409D homodimer | Descriptor: | Fc-III peptide, Ig gamma-1 chain C region | Authors: | Atwell, S, Leaver-Fay, A, Froning, K.J, Aldaz, H, Pustilnik, A, Lu, F, Huang, F, Yuan, R, Dhanani, S.H, Chamberlain, A.K, Fitchett, J.R, Gutierrez, B, Hendle, J, Demarest, S.J, Kuhlman, B. | Deposit date: | 2015-09-21 | Release date: | 2016-03-30 | Last modified: | 2016-07-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Computationally Designed Bispecific Antibodies using Negative State Repertoires. Structure, 24, 2016
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8EDM
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![BU of 8edm by Molmil](/molmil-images/mine/8edm) | |
4ET8
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![BU of 4et8 by Molmil](/molmil-images/mine/4et8) | Hen egg-white lysozyme solved from 40 fs free-electron laser pulse data | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | Authors: | Boutet, S, Lomb, L, Williams, G, Barends, T, Aquila, A, Doak, R.B, Weierstall, U, DePonte, D, Steinbrener, J, Shoeman, R, Messerschmidt, M, Barty, A, White, T, Kassemeyer, S, Kirian, R, Seibert, M, Montanez, P, Kenney, C, Herbst, R, Hart, P, Pines, J, Haller, G, Gruner, S, Philllip, H, Tate, M, Hromalik, M, Koerner, L, van Bakel, N, Morse, J, Ghonsalves, W, Arnlund, D, Bogan, M, Calemann, C, Fromme, R, Hampton, C, Hunter, M, Johansson, L, Katona, G, Kupitz, C, Liang, M, Martin, A, Nass, K, Redecke, L, Stellato, F, Timneanu, N, Wang, D, Zatsepin, N, Schafer, D, Defever, K, Neutze, R, Fromme, P, Spence, J, Chapman, H, Schlichting, I. | Deposit date: | 2012-04-24 | Release date: | 2012-06-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High-resolution protein structure determination by serial femtosecond crystallography. Science, 337, 2012
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5O3D
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![BU of 5o3d by Molmil](/molmil-images/mine/5o3d) | Human Brd2(BD2) mutant in complex with 9-ET | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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8B7W
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![BU of 8b7w by Molmil](/molmil-images/mine/8b7w) | Complex IL-17A/anti-IL-17A-76 | Descriptor: | CHLORIDE ION, GLYCEROL, Interleukin-17A, ... | Authors: | Kostareva, O.S, Svoeglazova, A, Kolyadenko, I.A, Dzhus, U.F, Tishchenko, S.V, Gabdulkhakov, A.G. | Deposit date: | 2022-10-03 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Two Epitope Regions Revealed in the Complex of IL-17A and Anti-IL-17A V H H Domain. Int J Mol Sci, 23, 2022
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5JXQ
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![BU of 5jxq by Molmil](/molmil-images/mine/5jxq) | TRNA-GUANINE TRANSGLYCOSYLASE (TGT) IN COMPLEX WITH 6-AMINO-2-{[4-(2-HYDROXYETHYL)PHENETHYL]AMINO}-1,7-DIHYDRO-8H-IMIDAZO[4,5-g]QUINAZOLIN-8-ONE | Descriptor: | 6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2016-05-13 | Release date: | 2016-08-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Occupying a flat subpocket in a tRNA-modifying enzyme with ordered or disordered side chains: Favorable or unfavorable for binding? Bioorg.Med.Chem., 24, 2016
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5OC7
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![BU of 5oc7 by Molmil](/molmil-images/mine/5oc7) | Crystal structure of the pleckstrin-homology domain of Bcr-Abl in complex with monobody Mb(Bcr-PH_4). | Descriptor: | Breakpoint cluster region protein,pleckstrin-homology domain of Bcr-Abl, D-MYO-INOSITOL-4,5-BISPHOSPHATE, GLYCEROL, ... | Authors: | Reckel, S, Reynaud, A, Pojer, F, Hantschel, O. | Deposit date: | 2017-06-29 | Release date: | 2017-12-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.652 Å) | Cite: | Structural and functional dissection of the DH and PH domains of oncogenic Bcr-Abl tyrosine kinase. Nat Commun, 8, 2017
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3C0Z
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![BU of 3c0z by Molmil](/molmil-images/mine/3c0z) | Crystal structure of catalytic domain of human histone deacetylase HDAC7 in complex with SAHA | Descriptor: | Histone deacetylase 7a, OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE, POTASSIUM ION, ... | Authors: | Min, J, Schuetz, A, Loppnau, P, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | Deposit date: | 2008-01-21 | Release date: | 2008-02-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Human HDAC7 harbors a class IIa histone deacetylase-specific zinc binding motif and cryptic deacetylase activity. J.Biol.Chem., 283, 2008
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6T8V
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![BU of 6t8v by Molmil](/molmil-images/mine/6t8v) | Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole | Descriptor: | 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | Deposit date: | 2019-10-25 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J.Med.Chem., 63, 2020
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